[(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate

C20H26O3S — CID 173465715

IUPAC[(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate
SMILESC=C1CCC(OS(=O)(=O)c2ccc(C)cc2)C/C1=C/C=C(/C)CC
InChIInChI=1S/C20H26O3S/c1-5-15(2)6-10-18-14-19(11-9-17(18)4)23-24(21,22)20-12-7-16(3)8-13-20/h6-8,10,12-13,19H,4-5,9,11,14H2,1-3H3/b15-6-,18-10-
InChIKeyLWSMOSMYYHUAMY-ZLYRREDLSA-N
MW346.49 g/mol
LogP5.09
Rot. Bonds5

About [(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate

[(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate (PubChem CID 173465715) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is [(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate
PubChem CID173465715
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name[(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate
SMILESC=C1CCC(OS(=O)(=O)c2ccc(C)cc2)C/C1=C/C=C(/C)CC
InChIInChI=1S/C20H26O3S/c1-5-15(2)6-10-18-14-19(11-9-17(18)4)23-24(21,22)20-12-7-16(3)8-13-20/h6-8,10,12-13,19H,4-5,9,11,14H2,1-3H3/b15-6-,18-10-
InChIKeyLWSMOSMYYHUAMY-ZLYRREDLSA-N
XLogP5.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703
(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate
CID 72756933
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712
[3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate
CID 102469892

Frequently Asked Questions

What is the IUPAC name of [(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate (CID 173465715) is [(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate is C=C1CCC(OS(=O)(=O)c2ccc(C)cc2)C/C1=C/C=C(/C)CC.
What is the InChIKey of [(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is LWSMOSMYYHUAMY-ZLYRREDLSA-N. The full InChI is InChI=1S/C20H26O3S/c1-5-15(2)6-10-18-14-19(11-9-17(18)4)23-24(21,22)20-12-7-16(3)8-13-20/h6-8,10,12-13,19H,4-5,9,11,14H2,1-3H3/b15-6-,18-10-.
What are the key properties of [(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate?
[(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 346.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 173465715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).